| 1. |
- Manjunatha, N. K., et al.
(författare)
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A potent anesthetic drug salt: experimental and computational studies
- 2022
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Ingår i: Journal of Molecular Structure. - : Elsevier BV. - 0022-2860 .- 1872-8014. ; 1263
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Tidskriftsartikel (refereegranskat)abstract
- The title compound Ethyl 4-aminobenzoate - 3,5-dinitrosalicylate salt [ES] has been synthesized, crystallized and characterized using FTIR, H-1 NMR, C-13 NMR and confirmed by single crystal X-ray diffraction method. The molecular structure and crystal packing were carried out using theoretical optimization at the DFT level and the concept of atom in molecules (AIM) analysis was performed. Further, the molecular packing is visualized and quantified using Hirshfeld surfaces analysis. The crystal structure is stabilized via intermolecular hydrogen bonds of the type N - H O-center dot center dot center dot and O - H O-center dot center dot center dot. The hydrogen bonding acquires three-dimensional architecture and the molecules in the crystal are connected through C(8) hydrogen motif. The inter contact H center dot center dot center dot O (45.0%) contributes more to the Hirshfeld surfaces and the strength and stability of the multicomponent crystal have been estimated using the energy framework calculation. Further, the biological study of the title compound was studied through antibacterial and antifungal activities. (C) 2022 The Authors. Published by Elsevier B.V.
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| 2. |
- Krishna, Anurag, et al.
(författare)
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Mitigating the Heterointerface Driven Instability in Perovskite Photovoltaics
- 2023
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Ingår i: ACS Energy Letters. - : American Chemical Society (ACS). - 2380-8195. ; 8:8, s. 3604-3613
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Tidskriftsartikel (refereegranskat)abstract
- Metal halide perovskites have thepotential to revolutionizethefield of photovoltaics, though limited stability has impeded commercialexploitation. The soft heterointerface between the perovskite andcharge-transporting layer is one of the major bottlenecks that limitsoperational stability. Here, we present rationally designed molecularmodulators that synergistically improve the stability of the & alpha;-FAPbI(3)-based perovskite solar cells while retaining power conversionefficiency (PCE) of 24.0% with a high open-circuit voltage (V (OC)) of & SIM;1.195 V. The interfacially modifiedphotovoltaic cells exhibit high operational stability, whereby thechampion device retains & SIM;88% of initial performance after 2000h of maximum power point tracking at 40 & DEG;C and 1 sun illumination.The molecular origins of such enhanced stability and device performanceare corroborated by multiscale characterization techniques and modeling,providing insights into the origins of performance and stability enhancements.
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| 3. |
- Krishna, Anurag, et al.
(författare)
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Nanoscale interfacial engineering enables highly stable and efficient perovskite photovoltaics
- 2021
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Ingår i: Energy & Environmental Science. - : Royal Society of Chemistry. - 1754-5692 .- 1754-5706. ; 14:10, s. 5552-5562
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Tidskriftsartikel (refereegranskat)abstract
- We present a facile molecular-level interface engineering strategy to augment the long-term operational and thermal stability of perovskite solar cells (PSCs) by tailoring the interface between the perovskite and hole transporting layer (HTL) with a multifunctional ligand 2,5-thiophenedicarboxylic acid. The solar cells exhibited high operational stability (maximum powering point tracking at one sun illumination) with a stabilized T-S80 (the time over which the device efficiency reduces to 80% after initial burn-in) of approximate to 5950 h at 40 degrees C and a stabilized power conversion efficiency (PCE) over 23%. The origin of high device stability and performance is correlated to the nano/sub-nanoscale molecular level interactions between ligand and perovskite layer, which is further corroborated by comprehensive multiscale characterization. These results provide insights into the modulation of the grain boundaries, local density of states, surface bandgap, and interfacial recombination. Chemical analysis of aged devices showed that molecular passivation suppresses interfacial ion diffusion and inhibits the photoinduced I-2 release that irreversibly degrades the perovskite. The interfacial engineering strategies enabled by multifunctional ligands can expedite the path towards stable PSCs.
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